caa a22 4500 467926506 CHVBK 20180406152931.0 cr unu---uuuuu 170328e20060301xx s 000 0 eng 10.1134/S0020168506030186 doi (NATIONALLICENCE)springer-10.1134/S0020168506030186 Computer simulation of the structure of liquid nickel tellurides from diffraction data [Elektronische Daten] [D. Belashchenko, O. Ostrovski] Computer simulations of liquid NiTe and NiTe2 from available diffraction data are carried out using the reverse Monte Carlo method and Schommers and BELION algorithms. The simulated partial pair correlation functions are in satisfactory agreement with diffraction data, but the standard deviations for NiTe cannot be reduced to an acceptable level (0.03-0.04) because the diffraction data for NiTe are atypical of partially ionic systems. The Ni-Ni distance in liquid NiTe is shorter than the Ni-Te distance owing to the deep minimum in the non-Coulombic contribution to the Ni-Ni pair potential. The potential energy of liquid NiTe passes through a minimum at a charge on nickel ions of 1.80, and that of liquid NiTe2, at a charge of 0.50. Both tellurides have a loose structure with spacious pores. The self-diffusion coefficients of Ni and Te are on the order of 10−5 cm2/s, typical of liquids. Pleiades Publishing, Inc., 2006 Belashchenko D. Moscow Institute of Steel and Alloys (Technological University), Leninskii pr. 4, 119049, Moscow, Russia aut Ostrovski O. School of Materials Science and Engineering, University of New South Wales, 2052, Sydney, Australia aut Inorganic Materials Nauka/Interperiodica 42/3(2006-03-01), 316-325 0020-1685 42:3<316 2006 42 10789 https://doi.org/10.1134/S0020168506030186 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1134/S0020168506030186 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Belashchenko D. Moscow Institute of Steel and Alloys (Technological University), Leninskii pr. 4, 119049, Moscow, Russia aut NATIONALLICENCE 700 1- Ostrovski O. School of Materials Science and Engineering, University of New South Wales, 2052, Sydney, Australia aut NATIONALLICENCE 773 0- Inorganic Materials Nauka/Interperiodica 42/3(2006-03-01), 316-325 0020-1685 42:3<316 2006 42 10789 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer